2-(2-hydroxyethyl)-8-(5-methylthiophene-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 447889
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCO)CCC2)cc(sc1)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2csc(c2)C)CCC1=O
• InChI: InChI=1S/C17H24N2O3S/c1-13-9-14(10-23-13)16(22)19-6-2-4-17(12-19)5-3-15(21)18(11-17)7-8-20/h9-10,20H,2-8,11-12H2,1H3
• InChIKey: LEOBTVDEGNPWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(5-methylthiophene-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(5-methylthiophene-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(5-methyl-3-thienyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0478895
• LogD (pH = 7.4): 1.0478898
• Log P: 1.0478898
• 摩尔折射率: 90.3923 cm^3
• 极化性: 34.269314 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.26
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3